Corrosion properties of sodium carboxymethyl cellulose on metal surface base on molecular dynamics simulation.

[Display omitted] • It shows a strong interaction between SCMC and metal surfaces according to the adsorption configuration and binding energy. • The SCMC gets close to the different metal surfaces in water environment as well as the anhydrous conditions. • The interaction energy decreases from SCMC and the metal surfaces compared to no water environment. • The adsorption energy between SCMC and the metal surfaces increases with the increasing polymerization degree of SCMC. Sodium carboxymethyl cellulose (SCMC) is an effective corrosion inhibitor that provides good protection to metal surfaces. This study investigates the corrosion inhibition properties of SCMC on Fe, Cu, and Al using molecular dynamics simulations. The effects of the adsorption configuration, interaction energy of SCMC on different metal surfaces, and the degree of polymerization change of SCMC molecules were analyzed. The results show that under anhydrous conditions, the adsorption energy between the SCMC and the metal surface increases with its degree of polymerization. The SCMC also gets close to the different metal surfaces, and the carboxyl oxygen atoms in the molecular chain of SCMC are mainly distributed at a distance of about 2.9 Å from the metal surface. It illustrates a strong interaction between SCMC and metal surfaces, and the SCMC breaks free from the water molecules and eventually still adsorbs to the metal surface in water environment, but the adsorption energy is reduced by the water environment. [ABSTRACT FROM AUTHOR]